Mrv1652306071803362D          

 13 12  0  0  1  0            999 V2000
   -2.9678   -4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533   -5.3444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244   -5.3444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8244   -6.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099   -4.9319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1099   -4.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -5.3444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6046   -6.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -4.9319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3190   -4.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335   -5.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013181

> <DATABASE_NAME>
chemdb

> <SMILES>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1

> <INCHI_KEY>
MBBZMMPHUWSWHV-BDVNFPICSA-N

> <FORMULA>
C7H17NO5

> <MOLECULAR_WEIGHT>
195.215

> <EXACT_MASS>
195.110672651

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.52435759984464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.36

> <JCHEM_LOGP>
-3.4043202516666664

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.524639684996114

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.649771460982581

> <JCHEM_PKA_STRONGEST_BASIC>
9.113333213275927

> <JCHEM_POLAR_SURFACE_AREA>
113.18

> <JCHEM_REFRACTIVITY>
44.835699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-D(-)-glucamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

> <CAS>
6284-40-8

> <SYNONYMS>
Meglumine; meglumine

$$$$